2-[phenyl-[3-(trifluoromethyl)diaziridin-3-yl]methyl]-9H-pyrimido[4,5-b]indole

C19H14F3N5 — CID 141372722

IUPAC2-[phenyl-[3-(trifluoromethyl)diaziridin-3-yl]methyl]-9H-pyrimido[4,5-b]indole
SMILESFC(F)(F)C1(C(c2ccccc2)c2ncc3c(n2)[nH]c2ccccc23)NN1
InChIInChI=1S/C19H14F3N5/c20-19(21,22)18(26-27-18)15(11-6-2-1-3-7-11)17-23-10-13-12-8-4-5-9-14(12)24-16(13)25-17/h1-10,15,26-27H,(H,23,24,25)
InChIKeyZKTUCTDFJFINRH-UHFFFAOYSA-N
MW369.35 g/mol
LogP3.61
Rot. Bonds3

About 2-[phenyl-[3-(trifluoromethyl)diaziridin-3-yl]methyl]-9H-pyrimido[4,5-b]indole

2-[phenyl-[3-(trifluoromethyl)diaziridin-3-yl]methyl]-9H-pyrimido[4,5-b]indole (PubChem CID 141372722) has the molecular formula C19H14F3N5 and a molecular weight of 369.35 g/mol. Its IUPAC name is 2-[phenyl-[3-(trifluoromethyl)diaziridin-3-yl]methyl]-9H-pyrimido[4,5-b]indole.

Molecular Properties

Compound Name2-[phenyl-[3-(trifluoromethyl)diaziridin-3-yl]methyl]-9H-pyrimido[4,5-b]indole
PubChem CID141372722
Molecular FormulaC19H14F3N5
Molecular Weight369.35 g/mol
Exact Mass369.12
IUPAC Name2-[phenyl-[3-(trifluoromethyl)diaziridin-3-yl]methyl]-9H-pyrimido[4,5-b]indole
SMILESFC(F)(F)C1(C(c2ccccc2)c2ncc3c(n2)[nH]c2ccccc23)NN1
InChIInChI=1S/C19H14F3N5/c20-19(21,22)18(26-27-18)15(11-6-2-1-3-7-11)17-23-10-13-12-8-4-5-9-14(12)24-16(13)25-17/h1-10,15,26-27H,(H,23,24,25)
InChIKeyZKTUCTDFJFINRH-UHFFFAOYSA-N
XLogP3.61
TPSA85.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-[phenyl-[3-(trifluoromethyl)diaziridin-3-yl]methyl]-9H-pyrimido[4,5-b]indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[phenyl-[3-(trifluoromethyl)diaziridin-3-yl]methyl]-9H-pyrimido[4,5-b]indole?
The IUPAC name of 2-[phenyl-[3-(trifluoromethyl)diaziridin-3-yl]methyl]-9H-pyrimido[4,5-b]indole (CID 141372722) is 2-[phenyl-[3-(trifluoromethyl)diaziridin-3-yl]methyl]-9H-pyrimido[4,5-b]indole.
What is the SMILES notation for 2-[phenyl-[3-(trifluoromethyl)diaziridin-3-yl]methyl]-9H-pyrimido[4,5-b]indole?
The canonical SMILES for 2-[phenyl-[3-(trifluoromethyl)diaziridin-3-yl]methyl]-9H-pyrimido[4,5-b]indole is FC(F)(F)C1(C(c2ccccc2)c2ncc3c(n2)[nH]c2ccccc23)NN1.
What is the InChIKey of 2-[phenyl-[3-(trifluoromethyl)diaziridin-3-yl]methyl]-9H-pyrimido[4,5-b]indole?
The InChIKey is ZKTUCTDFJFINRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N5/c20-19(21,22)18(26-27-18)15(11-6-2-1-3-7-11)17-23-10-13-12-8-4-5-9-14(12)24-16(13)25-17/h1-10,15,26-27H,(H,23,24,25).
What are the key properties of 2-[phenyl-[3-(trifluoromethyl)diaziridin-3-yl]methyl]-9H-pyrimido[4,5-b]indole?
2-[phenyl-[3-(trifluoromethyl)diaziridin-3-yl]methyl]-9H-pyrimido[4,5-b]indole has a molecular weight of 369.35 g/mol, XLogP of 3.61, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[phenyl-[3-(trifluoromethyl)diaziridin-3-yl]methyl]-9H-pyrimido[4,5-b]indole is sourced from PubChem (CID 141372722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).